GENERAL INFO

Title: 000230373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -319.225599349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3103 4.5762 0.1331 5.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3247 -43.0063 -43.7687 1.9238 -0.4828 0.0588

JOB |

Energies

Energy Value Units
SCF Done: -319.225609087 Eh
Zero-point correction 0.090487 Eh
Thermal correction to Energy 0.096256 Eh
Thermal correction to Enthalpy 0.097200 Eh
Thermal correction to Gibbs Free Energy 0.061260 Eh
Sum of electronic and zero-point Energies -319.135122 Eh
Sum of electronic and thermal Energies -319.129353 Eh
Sum of electronic and thermal Enthalpies -319.128409 Eh
Sum of electronic and thermal Free Energies -319.164349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1429 4.6588 0.0068 5.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5149 -43.5116 -43.7867 -1.8182 0.0322 0.0073

Report data Creative Commons License
This HTML file Creative Commons License